#------------------------------------------------------------------------------
#$Date: 2019-11-26 03:53:52 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/26/4132605.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4132605
loop_
_publ_author_name
'Roberts, Derrick A.'
'Pilgrim, Ben S.'
'Sirvinskaite, Giedre'
'Ronson, Tanya K.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Covalent Post-assembly Modification Triggers Multiple Structural
 Transformations of a Tetrazine-Edged Fe₄L₆
 Tetrahedron.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9616
_journal_page_last               9623
_journal_paper_doi               10.1021/jacs.8b05082
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
'C408 H336 F24 Fe8 N72, 16(B F4), 5.75(C6 H6), 4(C2 H3 N)'
_chemical_formula_sum            'C450.5 H382.5 B16 F88 Fe8 N76'
_chemical_formula_weight         9152.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 110.741(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   43.0969(6)
_cell_length_b                   37.9996(4)
_cell_length_c                   36.5407(6)
_cell_measurement_reflns_used    154458
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.1710
_cell_measurement_theta_min      1.4610
_cell_volume                     55963.2(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       'Diamond GDA'
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Pilatus 2M detector on Crystal Logic diffractometer'
_diffrn_measurement_method       'ω  scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            533312
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        19.295
_diffrn_reflns_theta_max         19.295
_diffrn_reflns_theta_min         1.498
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.4533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_description       block
_exptl_crystal_F_000             18790
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5336
_refine_ls_number_reflns         51560
_refine_ls_number_restraints     17318
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.1462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+150.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3810
_refine_ls_wR_factor_ref         0.3952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                40194
_reflns_number_total             51560
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b05082_si_002.cif
_cod_data_source_block           dr50b_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        55963.1(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C450.50 H382.50 B16 F88 Fe8 N76'
_cod_database_code               4132605
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.995
